#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:49:51 +0300 (Tue, 05 May 2020) $
#$Revision: 251587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126217
loop_
_publ_author_name
'Do, Dinh Cao Huan'
'Protchenko, Andrey V.'
'Fuentes, M Ángeles'
'Hicks, Jamie'
'Vasko, Petra'
'Aldridge, Simon'
_publ_section_title
;
 N-H cleavage vs. Werner complex formation: reactivity of cationic group
 14 tetrelenes towards amines.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4684
_journal_page_last               4687
_journal_paper_doi               10.1039/d0cc00875c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 Al F36 O4, C32 H49 Cl2 N4 Si'
_chemical_formula_sum            'C48 H49 Al Cl2 F36 N4 O4 Si'
_chemical_formula_weight         1555.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.324(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8096(2)
_cell_length_b                   36.2399(5)
_cell_length_c                   15.9889(3)
_cell_measurement_reflns_used    11731
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.6380
_cell_measurement_theta_min      3.6320
_cell_volume                     6258.32(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37746
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.402
_diffrn_reflns_theta_min         3.689
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       plate
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1854
_refine_ls_number_reflns         21239
_refine_ls_number_restraints     763
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1471
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3855
_refine_ls_wR_factor_ref         0.4004
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    0.684
_reflns_Friedel_fraction_max     0.628
_reflns_number_gt                18413
_reflns_number_total             21239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00875c2.cif
_cod_data_source_block           313hdjh19_a
_cod_depositor_comments
'Adding full bibliography for 7126216--7126223.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126217
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.856
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0246(3) 0.78171(10) 0.0647(2) 0.0589(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3622(4) 0.80200(10) 0.2590(2) 0.0638(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4275(3) 0.42003(9) 0.5346(2) 0.0541(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7619(3) 0.39850(10) 0.7334(2) 0.0575(7) Uani 1 1 d . . . . .
Si1 Si 0.2014(3) 0.78073(9) 0.11198(18) 0.0404(6) Uani 1 1 d . . . . .
Si2 Si 0.6056(3) 0.42062(8) 0.58530(17) 0.0371(6) Uani 1 1 d . . . . .
Al1 Al 0.3314(3) 0.50501(9) 0.18117(18) 0.0356(6) Uani 1 1 d . . . . .
Al2 Al 0.0836(3) 0.19148(8) 0.29337(17) 0.0323(6) Uani 1 1 d . . . . .
F1 F 0.3808(13) 0.3609(3) 0.1970(9) 0.090(3) Uani 1 1 d . U . . .
F2 F 0.4016(14) 0.3971(3) 0.0973(7) 0.089(3) Uani 1 1 d . U . . .
F3 F 0.2222(14) 0.3855(4) 0.1373(11) 0.104(4) Uani 1 1 d . U . . .
F4 F 0.1421(14) 0.4318(5) 0.2583(12) 0.114(4) Uani 1 1 d . U . . .
F5 F 0.2455(15) 0.3874(3) 0.3228(11) 0.102(4) Uani 1 1 d . U . . .
F6 F 0.2700(15) 0.4423(3) 0.3559(8) 0.095(3) Uani 1 1 d . U . . .
F7 F 0.5639(11) 0.4136(4) 0.2149(9) 0.092(3) Uani 1 1 d . U . . .
F8 F 0.4820(15) 0.3985(4) 0.3307(9) 0.104(4) Uani 1 1 d . U . . .
F9 F 0.5029(15) 0.4553(4) 0.3040(9) 0.100(3) Uani 1 1 d . U . . .
F10 F 0.5455(14) 0.4821(4) 0.0514(9) 0.103(4) Uani 1 1 d . U . . .
F11 F 0.6815(17) 0.4725(5) 0.1466(10) 0.116(4) Uani 1 1 d . U . . .
F12 F 0.7186(13) 0.5051(5) 0.0445(9) 0.107(4) Uani 1 1 d . U . . .
F13 F 0.6828(16) 0.5192(6) 0.2667(9) 0.115(4) Uani 1 1 d . U . . .
F14 F 0.7887(14) 0.5477(6) 0.1732(11) 0.116(4) Uani 1 1 d . U . . .
F15 F 0.6467(15) 0.5769(5) 0.2383(11) 0.115(4) Uani 1 1 d . U . . .
F16 F 0.4976(14) 0.5477(5) 0.0053(8) 0.103(4) Uani 1 1 d . U . . .
F17 F 0.6525(19) 0.5790(5) 0.0572(12) 0.127(5) Uani 1 1 d . U . . .
F18 F 0.4649(18) 0.5846(4) 0.1053(10) 0.110(4) Uani 1 1 d . U . . .
F19 F 0.2825(15) 0.5330(4) -0.0893(8) 0.100(4) Uani 1 1 d . . . . .
F20 F 0.1968(17) 0.5723(3) -0.0120(9) 0.102(4) Uani 1 1 d . . . . .
F21 F 0.0832(19) 0.5417(5) -0.0962(9) 0.128(7) Uani 1 1 d . . . . .
F22 F -0.0391(10) 0.4927(7) 0.0016(12) 0.138(6) Uani 1 1 d . U . . .
F23 F 0.0373(11) 0.4938(7) 0.1310(9) 0.126(5) Uani 1 1 d . U . . .
F24 F 0.0056(15) 0.5462(8) 0.0670(12) 0.137(5) Uani 1 1 d . U . . .
F25 F 0.1443(17) 0.4681(4) -0.0886(8) 0.109(5) Uani 1 1 d . . . . .
F26 F 0.1578(19) 0.4432(4) 0.0345(10) 0.118(6) Uani 1 1 d . . . . .
F27 F 0.3151(14) 0.4661(4) -0.0233(9) 0.098(4) Uani 1 1 d . . . . .
F28 F 0.0846(17) 0.5031(5) 0.3721(13) 0.098(5) Uani 0.584(13) 1 d D U P A 1
F28A F 0.325(3) 0.5624(8) 0.460(2) 0.110(7) Uani 0.416(13) 1 d D U P A 2
F29 F 0.251(2) 0.5079(7) 0.4467(17) 0.115(6) Uani 0.584(13) 1 d D U P A 1
F29A F 0.400(2) 0.5140(9) 0.406(2) 0.114(7) Uani 0.416(13) 1 d D U P A 2
F30 F 0.116(2) 0.5510(5) 0.4472(15) 0.102(6) Uani 0.584(13) 1 d D U P A 1
F30A F 0.212(3) 0.5147(9) 0.441(3) 0.118(7) Uani 0.416(13) 1 d D U P A 2
F31 F 0.379(3) 0.5875(7) 0.2888(12) 0.115(6) Uani 0.584(13) 1 d D U P A 1
F31A F 0.029(3) 0.5206(7) 0.319(2) 0.102(6) Uani 0.416(13) 1 d D U P A 2
F32 F 0.4416(19) 0.5440(6) 0.3702(13) 0.105(5) Uani 0.584(13) 1 d D U P A 1
F32A F 0.060(4) 0.5771(8) 0.2868(18) 0.120(7) Uani 0.416(13) 1 d D U P A 2
F33 F 0.335(2) 0.5887(6) 0.4179(12) 0.113(6) Uani 0.584(13) 1 d D U P A 1
F33A F 0.070(3) 0.5604(8) 0.4150(14) 0.092(6) Uani 0.416(13) 1 d D U P A 2
F34 F 0.175(2) 0.5815(6) 0.2062(12) 0.110(6) Uani 0.584(13) 1 d D U P A 1
F34A F 0.266(3) 0.5850(8) 0.2139(13) 0.096(6) Uani 0.416(13) 1 d D U P A 2
F35 F 0.0285(16) 0.5575(6) 0.2741(16) 0.104(5) Uani 0.584(13) 1 d D U P A 1
F35A F 0.4002(19) 0.5894(9) 0.316(2) 0.110(7) Uani 0.416(13) 1 d D U P A 2
F36 F 0.125(3) 0.6051(5) 0.3220(15) 0.115(6) Uani 0.584(13) 1 d D U P A 1
F36A F 0.216(3) 0.6100(8) 0.3286(18) 0.104(6) Uani 0.416(13) 1 d D U P A 2
F37 F -0.0844(16) 0.2951(4) 0.1398(9) 0.119(4) Uani 1 1 d D U . . .
F38 F -0.1594(13) 0.2806(5) 0.2567(8) 0.119(4) Uani 1 1 d D U . . .
F39 F -0.1076(15) 0.2386(3) 0.1715(10) 0.117(4) Uani 1 1 d D U . . .
F40 F 0.1308(14) 0.2545(3) 0.1170(7) 0.108(4) Uani 1 1 d D U . . .
F41 F 0.2623(10) 0.2621(4) 0.2178(9) 0.113(4) Uani 1 1 d D U . . .
F42 F 0.1758(14) 0.3089(3) 0.1587(10) 0.119(4) Uani 1 1 d D U . . .
F43 F 0.1780(9) 0.3103(4) 0.3360(11) 0.118(4) Uani 1 1 d D U . . .
F44 F 0.0201(12) 0.3352(3) 0.2754(8) 0.103(4) Uani 1 1 d D U . . .
F45 F -0.0031(12) 0.2970(3) 0.3756(7) 0.098(3) Uani 1 1 d D U . . .
F46 F 0.0895(9) 0.2281(4) 0.4970(9) 0.102(3) Uani 1 1 d D U . . .
F47 F 0.2601(13) 0.2301(5) 0.5680(7) 0.115(4) Uani 1 1 d D U . . .
F48 F 0.2437(14) 0.2559(3) 0.4473(8) 0.107(4) Uani 1 1 d D U . . .
F49 F 0.4555(15) 0.2103(5) 0.4761(10) 0.132(5) Uani 1 1 d D U . . .
F50 F 0.4239(18) 0.1605(4) 0.4067(12) 0.141(5) Uani 1 1 d D U . . .
F51 F 0.3854(16) 0.2127(5) 0.3500(9) 0.133(5) Uani 1 1 d D U . . .
F52 F 0.3350(14) 0.1611(5) 0.5741(11) 0.134(5) Uani 1 1 d D U . . .
F53 F 0.1372(13) 0.1604(5) 0.5590(12) 0.136(5) Uani 1 1 d D U . . .
F54 F 0.2460(15) 0.1265(4) 0.4821(10) 0.122(4) Uani 1 1 d D U . . .
F55 F 0.1560(17) 0.0930(4) 0.1017(11) 0.140(6) Uani 1 1 d D U . . .
F56 F -0.0059(16) 0.1262(6) 0.1137(13) 0.161(7) Uani 1 1 d D U . . .
F57 F 0.0931(18) 0.1062(4) 0.2224(9) 0.147(6) Uani 1 1 d D U . . .
F58 F 0.324(2) 0.1242(5) 0.2271(11) 0.158(7) Uani 1 1 d D U . . .
F59 F 0.3851(17) 0.1763(4) 0.1802(13) 0.153(7) Uani 1 1 d D U . . .
F60 F 0.376(2) 0.1298(5) 0.0991(12) 0.163(7) Uani 1 1 d D U . . .
F61 F 0.2621(16) 0.1962(4) 0.0507(11) 0.137(6) Uani 1 1 d D U . . .
F62 F 0.190(2) 0.1468(5) -0.0047(15) 0.174(8) Uani 1 1 d D U . . .
F63 F 0.0663(16) 0.1880(7) 0.0388(17) 0.185(8) Uani 1 1 d D U . . .
F64 F -0.1401(12) 0.2133(5) 0.4202(11) 0.129(5) Uani 1 1 d D U . . .
F65 F -0.3108(12) 0.1838(5) 0.4241(11) 0.132(5) Uani 1 1 d D U . . .
F66 F -0.2728(18) 0.2166(6) 0.3179(11) 0.165(6) Uani 1 1 d D U . . .
F67 F -0.0247(15) 0.1106(5) 0.3895(12) 0.143(5) Uani 1 1 d D U . . .
F68 F -0.2130(15) 0.1103(5) 0.4251(12) 0.157(6) Uani 1 1 d D U . . .
F69 F -0.089(2) 0.1512(6) 0.4731(10) 0.151(6) Uani 1 1 d D U . . .
F70 F -0.3568(15) 0.1325(6) 0.3027(12) 0.149(6) Uani 1 1 d D U . . .
F71 F -0.278(2) 0.1688(6) 0.2151(15) 0.177(7) Uani 1 1 d D U . . .
F72 F -0.2074(19) 0.1142(6) 0.2309(15) 0.167(6) Uani 1 1 d D U . . .
O1 O 0.3340(11) 0.4564(3) 0.1809(7) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.4772(7) 0.5229(3) 0.1814(6) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.2565(9) 0.5164(3) 0.0893(6) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.2606(9) 0.5185(3) 0.2696(6) 0.053(2) Uani 1 1 d . . . . .
O5 O 0.0624(10) 0.2386(2) 0.2898(7) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.1685(12) 0.1822(3) 0.3814(9) 0.079(4) Uani 1 1 d . . . . .
O7 O 0.1526(12) 0.1776(3) 0.2045(7) 0.069(3) Uani 1 1 d . . . . .
O8 O -0.0523(10) 0.1694(3) 0.3022(8) 0.066(3) Uani 1 1 d . . . . .
N1 N 0.2441(8) 0.7346(3) 0.1226(5) 0.0383(17) Uani 1 1 d . . . . .
N2 N 0.2992(8) 0.8014(2) 0.0408(5) 0.0360(16) Uani 1 1 d . . . . .
N3 N 0.2888(12) 0.6810(3) 0.0464(6) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.3890(11) 0.7916(3) -0.0897(6) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.7052(8) 0.3995(2) 0.5157(5) 0.0342(15) Uani 1 1 d . . . . .
N6 N 0.6515(8) 0.4658(2) 0.5975(5) 0.0328(15) Uani 1 1 d . . . . .
N7 N 0.7958(9) 0.4088(3) 0.3844(5) 0.0421(19) Uani 1 1 d . . . . .
N8 N 0.7006(15) 0.5202(3) 0.5218(7) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.2512(13) 0.7175(3) 0.2061(7) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.1501(16) 0.7096(4) 0.2516(11) 0.062(3) Uani 1 1 d . . . . .
C3 C 0.171(2) 0.6945(5) 0.3383(10) 0.076(5) Uani 1 1 d . . . . .
H3 H 0.102160 0.689650 0.371579 0.091 Uiso 1 1 calc R U . . .
C4 C 0.284(3) 0.6878(5) 0.3689(10) 0.083(6) Uani 1 1 d . . . . .
H4 H 0.295945 0.678969 0.424650 0.100 Uiso 1 1 calc R U . . .
C5 C 0.384(2) 0.6935(4) 0.3200(9) 0.069(4) Uani 1 1 d . . . . .
H5 H 0.463898 0.687245 0.342577 0.083 Uiso 1 1 calc R U . . .
C6 C 0.375(2) 0.7083(4) 0.2374(8) 0.069(5) Uani 1 1 d . . . . .
C7 C 0.4895(15) 0.7113(4) 0.1924(12) 0.066(4) Uani 1 1 d . . . . .
H7 H 0.469144 0.726012 0.140669 0.079 Uiso 1 1 calc R U . . .
C8 C 0.544(2) 0.6733(7) 0.1622(13) 0.090(6) Uani 1 1 d . . . . .
H8A H 0.611941 0.665599 0.201052 0.136 Uiso 1 1 calc R U . . .
H8B H 0.575821 0.676196 0.106009 0.136 Uiso 1 1 calc R U . . .
H8C H 0.479052 0.654485 0.161005 0.136 Uiso 1 1 calc R U . . .
C9 C 0.6005(17) 0.7310(5) 0.2381(14) 0.077(5) Uani 1 1 d . . . . .
H9A H 0.569640 0.750321 0.274691 0.116 Uiso 1 1 calc R U . . .
H9B H 0.653629 0.742111 0.196664 0.116 Uiso 1 1 calc R U . . .
H9C H 0.648437 0.712993 0.271688 0.116 Uiso 1 1 calc R U . . .
C10 C 0.0165(16) 0.7150(5) 0.2206(18) 0.086(6) Uani 1 1 d . . . . .
H10 H 0.017006 0.723145 0.160837 0.104 Uiso 1 1 calc R U . . .
C11 C -0.046(2) 0.6774(7) 0.2231(16) 0.089(5) Uani 1 1 d . U . . .
H11A H -0.074916 0.672886 0.279467 0.134 Uiso 1 1 calc R U . . .
H11B H 0.013567 0.658240 0.208794 0.134 Uiso 1 1 calc R U . . .
H11C H -0.116481 0.676921 0.182693 0.134 Uiso 1 1 calc R U . . .
C12 C -0.048(3) 0.7432(6) 0.2678(18) 0.099(7) Uani 1 1 d . . . . .
H12A H 0.001906 0.749689 0.318251 0.148 Uiso 1 1 calc R U . . .
H12B H -0.128369 0.733604 0.283949 0.148 Uiso 1 1 calc R U . . .
H12C H -0.060756 0.765232 0.232955 0.148 Uiso 1 1 calc R U . . .
C13 C 0.2829(12) 0.7183(3) 0.0508(7) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3164(11) 0.7395(3) -0.0168(6) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.326799 0.726191 -0.067263 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3374(10) 0.7776(3) -0.0220(6) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.2018(19) 0.6568(4) 0.0871(11) 0.068(4) Uani 1 1 d . . . . .
H16A H 0.241289 0.646583 0.138340 0.102 Uiso 1 1 calc R U . . .
H16B H 0.177602 0.636595 0.049102 0.102 Uiso 1 1 calc R U . . .
H16C H 0.128185 0.670868 0.101314 0.102 Uiso 1 1 calc R U . . .
C17 C 0.359(2) 0.6639(4) -0.0184(9) 0.071(5) Uani 1 1 d . . . . .
H17A H 0.319131 0.669418 -0.073271 0.107 Uiso 1 1 calc R U . . .
H17B H 0.360627 0.637145 -0.009832 0.107 Uiso 1 1 calc R U . . .
H17C H 0.443317 0.673594 -0.016099 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4574(18) 0.7675(5) -0.1452(9) 0.070(5) Uani 1 1 d . . . . .
H18A H 0.484679 0.745327 -0.114422 0.105 Uiso 1 1 calc R U . . .
H18B H 0.529765 0.780634 -0.165018 0.105 Uiso 1 1 calc R U . . .
H18C H 0.403461 0.760282 -0.193193 0.105 Uiso 1 1 calc R U . . .
C19 C 0.3628(12) 0.8276(4) -0.1256(8) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.273513 0.830105 -0.137132 0.075 Uiso 1 1 calc R U . . .
H19B H 0.406319 0.830234 -0.177872 0.075 Uiso 1 1 calc R U . . .
H19C H 0.391013 0.846791 -0.086080 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3435(12) 0.8390(3) 0.0519(6) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.4717(12) 0.8438(3) 0.0788(8) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.5087(14) 0.8811(4) 0.0895(8) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.593136 0.885854 0.104384 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4297(17) 0.9109(4) 0.0798(10) 0.063(4) Uani 1 1 d . . . . .
H23 H 0.458530 0.935349 0.089756 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3100(15) 0.9043(3) 0.0556(8) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.254049 0.924460 0.049696 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2677(13) 0.8691(4) 0.0395(7) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.1337(12) 0.8655(3) 0.0019(7) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.117344 0.839244 -0.014315 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1137(17) 0.8908(4) -0.0764(10) 0.064(4) Uani 1 1 d . . . . .
H27A H 0.027070 0.889270 -0.096735 0.096 Uiso 1 1 calc R U . . .
H27B H 0.167670 0.882572 -0.120572 0.096 Uiso 1 1 calc R U . . .
H27C H 0.133740 0.916326 -0.061174 0.096 Uiso 1 1 calc R U . . .
C28 C 0.0404(18) 0.8777(4) 0.0671(10) 0.064(4) Uani 1 1 d . . . . .
H28A H 0.078181 0.896746 0.103421 0.097 Uiso 1 1 calc R U . . .
H28B H 0.017811 0.856420 0.101133 0.097 Uiso 1 1 calc R U . . .
H28C H -0.034027 0.887678 0.038294 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5666(13) 0.8143(5) 0.0925(9) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.522266 0.790252 0.097262 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6512(18) 0.8194(6) 0.1727(12) 0.087(7) Uani 1 1 d . . . . .
H30A H 0.722395 0.834817 0.159644 0.131 Uiso 1 1 calc R U . . .
H30B H 0.680258 0.795259 0.192677 0.131 Uiso 1 1 calc R U . . .
H30C H 0.604130 0.831419 0.216204 0.131 Uiso 1 1 calc R U . . .
C31 C 0.6530(14) 0.8114(8) 0.0210(13) 0.085(6) Uani 1 1 d . . . . .
H31A H 0.605105 0.806068 -0.030938 0.128 Uiso 1 1 calc R U . . .
H31B H 0.712589 0.791447 0.032407 0.128 Uiso 1 1 calc R U . . .
H31C H 0.697576 0.834742 0.015099 0.128 Uiso 1 1 calc R U . . .
C32 C 0.2106(12) 0.8048(3) 0.2149(7) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.186900 0.830989 0.207313 0.055 Uiso 1 1 calc R U . . .
H32B H 0.152098 0.793259 0.253173 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7511(12) 0.3614(3) 0.5286(7) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.6674(10) 0.3317(3) 0.5126(6) 0.0374(19) Uani 1 1 d . . . . .
C35 C 0.7139(16) 0.2953(3) 0.5283(9) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.660197 0.274615 0.522308 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8366(18) 0.2902(4) 0.5522(9) 0.066(4) Uani 1 1 d . . . . .
H36 H 0.866715 0.265830 0.561284 0.080 Uiso 1 1 calc R U . . .
C37 C 0.9167(15) 0.3194(4) 0.5634(10) 0.059(3) Uani 1 1 d . . . . .
H37 H 1.001475 0.314995 0.577912 0.071 Uiso 1 1 calc R U . . .
C38 C 0.8733(11) 0.3557(3) 0.5533(7) 0.041(2) Uani 1 1 d . . . . .
C39 C 0.9701(12) 0.3859(4) 0.5707(9) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.925521 0.409773 0.578434 0.062 Uiso 1 1 calc R U . . .
C40 C 1.0484(15) 0.3788(6) 0.6466(12) 0.071(4) Uani 1 1 d . . . . .
H40A H 0.995728 0.373938 0.693820 0.107 Uiso 1 1 calc R U . . .
H40B H 1.100225 0.400497 0.659114 0.107 Uiso 1 1 calc R U . . .
H40C H 1.101360 0.357395 0.637383 0.107 Uiso 1 1 calc R U . . .
C41 C 1.0535(15) 0.3899(7) 0.4925(14) 0.081(5) Uani 1 1 d . . . . .
H41A H 1.091634 0.414448 0.492804 0.122 Uiso 1 1 calc R U . . .
H41B H 1.002328 0.386736 0.441025 0.122 Uiso 1 1 calc R U . . .
H41C H 1.118468 0.371025 0.495149 0.122 Uiso 1 1 calc R U . . .
C42 C 0.5376(13) 0.3336(3) 0.4810(8) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.521709 0.359816 0.464427 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4425(12) 0.3237(4) 0.5422(10) 0.054(3) Uani 1 1 d . . . . .
H43A H 0.452379 0.297808 0.558511 0.081 Uiso 1 1 calc R U . . .
H43B H 0.359679 0.327538 0.516524 0.081 Uiso 1 1 calc R U . . .
H43C H 0.453115 0.339435 0.591936 0.081 Uiso 1 1 calc R U . . .
C44 C 0.5146(18) 0.3105(4) 0.4026(9) 0.064(4) Uani 1 1 d . . . . .
H44A H 0.586751 0.311987 0.367618 0.096 Uiso 1 1 calc R U . . .
H44B H 0.441396 0.319862 0.371271 0.096 Uiso 1 1 calc R U . . .
H44C H 0.500741 0.284747 0.418461 0.096 Uiso 1 1 calc R U . . .
C45 C 0.7448(10) 0.4227(3) 0.4539(6) 0.0354(18) Uani 1 1 d . . . . .
C46 C 0.7272(13) 0.4617(3) 0.4569(7) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.739231 0.475081 0.406709 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6939(11) 0.4822(3) 0.5267(6) 0.041(2) Uani 1 1 d . . . . .
C48 C 0.7698(14) 0.3719(3) 0.3510(7) 0.050(3) Uani 1 1 d . . . . .
H48A H 0.823131 0.353845 0.380666 0.075 Uiso 1 1 calc R U . . .
H48B H 0.786219 0.371360 0.291221 0.075 Uiso 1 1 calc R U . . .
H48C H 0.682845 0.365661 0.358921 0.075 Uiso 1 1 calc R U . . .
C49 C 0.8610(14) 0.4326(5) 0.3283(9) 0.062(3) Uani 1 1 d . . . . .
H49A H 0.891283 0.417927 0.281860 0.093 Uiso 1 1 calc R U . . .
H49B H 0.804549 0.451740 0.306163 0.093 Uiso 1 1 calc R U . . .
H49C H 0.931159 0.444208 0.358745 0.093 Uiso 1 1 calc R U . . .
C50 C 0.782(2) 0.5369(5) 0.4626(13) 0.081(5) Uani 1 1 d . U . . .
H50A H 0.860354 0.523404 0.462981 0.121 Uiso 1 1 calc R U . . .
H50B H 0.797594 0.562684 0.478418 0.121 Uiso 1 1 calc R U . . .
H50C H 0.742447 0.536037 0.406320 0.121 Uiso 1 1 calc R U . . .
C51 C 0.617(2) 0.5445(4) 0.5625(9) 0.067(4) Uani 1 1 d . . . . .
H51A H 0.543842 0.530540 0.578595 0.100 Uiso 1 1 calc R U . . .
H51B H 0.591285 0.564348 0.524047 0.100 Uiso 1 1 calc R U . . .
H51C H 0.658397 0.555019 0.612580 0.100 Uiso 1 1 calc R U . . .
C52 C 0.6588(12) 0.4841(3) 0.6799(6) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.7767(13) 0.4937(3) 0.7152(8) 0.052(3) Uani 1 1 d . . . . .
C54 C 0.790(2) 0.5087(6) 0.7919(11) 0.076(4) Uani 1 1 d . . . . .
H54 H 0.869590 0.515907 0.813321 0.091 Uiso 1 1 calc R U . . .
C55 C 0.688(3) 0.5137(8) 0.8389(14) 0.113(10) Uani 1 1 d . . . . .
H55 H 0.697801 0.522176 0.895020 0.136 Uiso 1 1 calc R U . . .
C56 C 0.567(2) 0.5061(5) 0.8034(13) 0.086(6) Uani 1 1 d . . . . .
H56 H 0.497064 0.511025 0.835357 0.103 Uiso 1 1 calc R U . . .
C57 C 0.5502(18) 0.4915(4) 0.7228(10) 0.066(4) Uani 1 1 d . . . . .
C58 C 0.4178(15) 0.4891(5) 0.6866(14) 0.077(5) Uani 1 1 d . . . . .
H58 H 0.423792 0.480707 0.627302 0.093 Uiso 1 1 calc R U . . .
C59 C 0.3506(16) 0.4610(6) 0.729(2) 0.119(11) Uani 1 1 d . . . . .
H59A H 0.266848 0.459015 0.703267 0.179 Uiso 1 1 calc R U . . .
H59B H 0.345681 0.467413 0.788010 0.179 Uiso 1 1 calc R U . . .
H59C H 0.393418 0.437296 0.723604 0.179 Uiso 1 1 calc R U . . .
C60 C 0.345(3) 0.5249(6) 0.683(2) 0.115(9) Uani 1 1 d . . . . .
H60A H 0.391735 0.543816 0.654402 0.173 Uiso 1 1 calc R U . . .
H60B H 0.265192 0.520862 0.653021 0.173 Uiso 1 1 calc R U . . .
H60C H 0.329871 0.533184 0.740405 0.173 Uiso 1 1 calc R U . . .
C61 C 0.8964(15) 0.4891(6) 0.6694(12) 0.075(5) Uani 1 1 d . . . . .
H61 H 0.879854 0.475015 0.616415 0.090 Uiso 1 1 calc R U . . .
C62 C 0.990(3) 0.4668(8) 0.729(3) 0.135(14) Uani 1 1 d . . . . .
H62A H 1.068472 0.463418 0.701138 0.202 Uiso 1 1 calc R U . . .
H62B H 1.005363 0.480544 0.781224 0.202 Uiso 1 1 calc R U . . .
H62C H 0.954739 0.442632 0.741565 0.202 Uiso 1 1 calc R U . . .
C63 C 0.946(2) 0.5276(7) 0.649(2) 0.105(9) Uani 1 1 d . . . . .
H63A H 0.911339 0.535548 0.594346 0.158 Uiso 1 1 calc R U . . .
H63B H 1.036394 0.526754 0.647619 0.158 Uiso 1 1 calc R U . . .
H63C H 0.921549 0.545111 0.692098 0.158 Uiso 1 1 calc R U . . .
C64 C 0.6043(13) 0.3960(4) 0.6845(7) 0.050(3) Uani 1 1 d . . . . .
H64A H 0.580124 0.369955 0.674920 0.060 Uiso 1 1 calc R U . . .
H64B H 0.543920 0.407475 0.721523 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3466(17) 0.4256(5) 0.2229(11) 0.069(2) Uani 1 1 d . U . . .
C66 C 0.334(2) 0.3921(5) 0.1655(14) 0.080(3) Uani 1 1 d . U . . .
C67 C 0.2418(19) 0.4210(5) 0.2863(14) 0.080(3) Uani 1 1 d . U . . .
C68 C 0.479(2) 0.4213(6) 0.2669(13) 0.083(3) Uani 1 1 d . U . . .
C69 C 0.581(2) 0.5322(7) 0.1412(12) 0.085(3) Uani 1 1 d . U . . .
C70 C 0.631(2) 0.4974(7) 0.0948(13) 0.089(3) Uani 1 1 d . U . . .
C71 C 0.680(2) 0.5452(9) 0.2035(15) 0.097(3) Uani 1 1 d . U . . .
C72 C 0.557(3) 0.5628(8) 0.0784(14) 0.096(3) Uani 1 1 d . U . . .
C73 C 0.1707(11) 0.5114(4) 0.0273(7) 0.050(3) Uani 1 1 d . . . . .
C74 C 0.189(2) 0.5398(5) -0.0447(13) 0.078(5) Uani 1 1 d . . . . .
C75 C 0.046(2) 0.5102(13) 0.0492(19) 0.126(5) Uani 1 1 d . U . . .
C76 C 0.200(2) 0.4717(5) -0.0166(12) 0.080(5) Uani 1 1 d . . . . .
C77 C 0.2319(11) 0.5457(3) 0.3239(8) 0.099(3) Uani 1 1 d D U . . .
C78 C 0.1714(15) 0.5272(4) 0.3979(9) 0.102(4) Uani 0.584(13) 1 d D U P A 1
C78A C 0.2990(19) 0.5350(6) 0.4072(11) 0.106(4) Uani 0.416(13) 1 d D U P A 2
C79 C 0.3479(11) 0.5665(5) 0.3534(10) 0.103(4) Uani 0.584(13) 1 d D U P A 1
C79A C 0.0938(11) 0.5501(6) 0.3385(14) 0.102(4) Uani 0.416(13) 1 d D U P A 2
C80 C 0.1394(13) 0.5732(4) 0.2827(10) 0.103(3) Uani 0.584(13) 1 d D U P A 1
C80A C 0.2826(18) 0.5832(4) 0.2960(13) 0.103(3) Uani 0.416(13) 1 d D U P A 2
C81 C 0.0551(11) 0.2708(4) 0.2494(9) 0.086(3) Uani 1 1 d D U . . .
C82 C -0.0729(10) 0.2712(3) 0.2032(8) 0.101(3) Uani 1 1 d D U . . .
C83 C 0.1556(10) 0.2748(3) 0.1851(7) 0.095(3) Uani 1 1 d D U . . .
C84 C 0.0626(10) 0.3039(3) 0.3092(7) 0.093(3) Uani 1 1 d D U . . .
C85 C 0.2458(14) 0.1897(4) 0.4500(10) 0.111(3) Uani 1 1 d D U . . .
C86 C 0.2105(11) 0.2266(3) 0.4912(8) 0.105(3) Uani 1 1 d D U . . .
C87 C 0.3787(12) 0.1936(4) 0.4209(9) 0.121(4) Uani 1 1 d D U . . .
C88 C 0.2417(12) 0.1595(3) 0.5173(9) 0.118(4) Uani 1 1 d D U . . .
C89 C 0.1849(14) 0.1550(4) 0.1440(10) 0.124(5) Uani 1 1 d D U . . .
C90 C 0.1079(13) 0.1198(3) 0.1467(9) 0.137(5) Uani 1 1 d D U . . .
C91 C 0.3221(12) 0.1461(4) 0.1618(10) 0.143(5) Uani 1 1 d D U . . .
C92 C 0.1726(15) 0.1714(4) 0.0551(9) 0.144(5) Uani 1 1 d D U . . .
C93 C -0.1577(16) 0.1607(4) 0.3348(10) 0.134(4) Uani 1 1 d D U . . .
C94 C -0.2215(13) 0.1939(3) 0.3748(9) 0.134(4) Uani 1 1 d D U . . .
C95 C -0.1212(14) 0.1326(4) 0.4034(9) 0.139(4) Uani 1 1 d D U . . .
C96 C -0.2496(14) 0.1428(5) 0.2717(9) 0.148(4) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 N2 108.0(4) . . ?
N1 Si1 C32 111.0(5) . . ?
N2 Si1 C32 111.2(5) . . ?
N1 Si1 Cl1 107.2(4) . . ?
N2 Si1 Cl1 109.5(3) . . ?
C32 Si1 Cl1 109.7(4) . . ?
N6 Si2 N5 107.7(4) . . ?
N6 Si2 C64 112.3(5) . . ?
N5 Si2 C64 111.5(5) . . ?
N6 Si2 Cl3 108.4(3) . . ?
N5 Si2 Cl3 109.5(3) . . ?
C64 Si2 Cl3 107.3(5) . . ?
O3 Al1 O2 108.6(5) . . ?
O3 Al1 O4 115.6(5) . . ?
O2 Al1 O4 109.6(5) . . ?
O3 Al1 O1 104.3(6) . . ?
O2 Al1 O1 111.4(5) . . ?
O4 Al1 O1 107.3(5) . . ?
O6 Al2 O8 106.5(7) . . ?
O6 Al2 O7 113.3(7) . . ?
O8 Al2 O7 110.0(6) . . ?
O6 Al2 O5 107.0(6) . . ?
O8 Al2 O5 110.9(6) . . ?
O7 Al2 O5 109.0(5) . . ?
C65 O1 Al1 148.6(12) . . ?
C69 O2 Al1 151.1(12) . . ?
C73 O3 Al1 153.8(10) . . ?
C77 O4 Al1 149.3(9) . . ?
C81 O5 Al2 152.6(10) . . ?
C85 O6 Al2 156.8(11) . . ?
C89 O7 Al2 158.0(10) . . ?
C93 O8 Al2 157.4(12) . . ?
C13 N1 C1 125.0(10) . . ?
C13 N1 Si1 114.9(7) . . ?
C1 N1 Si1 119.7(7) . . ?
C15 N2 C20 124.1(9) . . ?
C15 N2 Si1 113.9(7) . . ?
C20 N2 Si1 121.7(7) . . ?
C13 N3 C17 119.5(12) . . ?
C13 N3 C16 123.0(12) . . ?
C17 N3 C16 115.2(12) . . ?
C15 N4 C19 125.6(10) . . ?
C15 N4 C18 119.9(11) . . ?
C19 N4 C18 113.1(10) . . ?
C45 N5 C33 123.8(9) . . ?
C45 N5 Si2 114.0(7) . . ?
C33 N5 Si2 121.9(7) . . ?
C47 N6 C52 122.3(9) . . ?
C47 N6 Si2 115.0(7) . . ?
C52 N6 Si2 122.3(7) . . ?
C45 N7 C49 120.8(11) . . ?
C45 N7 C48 124.0(9) . . ?
C49 N7 C48 114.1(10) . . ?
C47 N8 C51 123.3(12) . . ?
C47 N8 C50 119.3(13) . . ?
C51 N8 C50 116.7(13) . . ?
C2 C1 C6 120.9(13) . . ?
C2 C1 N1 124.0(14) . . ?
C6 C1 N1 115.1(11) . . ?
C1 C2 C3 118.3(17) . . ?
C1 C2 C10 124.6(16) . . ?
C3 C2 C10 117.1(16) . . ?
C4 C3 C2 121.0(16) . . ?
C3 C4 C5 119.8(14) . . ?
C4 C5 C6 123.8(19) . . ?
C5 C6 C1 115.8(18) . . ?
C5 C6 C7 117.1(16) . . ?
C1 C6 C7 127.0(11) . . ?
C6 C7 C9 117.2(17) . . ?
C6 C7 C8 114.9(15) . . ?
C9 C7 C8 104.6(14) . . ?
C12 C10 C2 113(2) . . ?
C12 C10 C11 113.0(16) . . ?
C2 C10 C11 106.9(16) . . ?
N3 C13 N1 119.3(10) . . ?
N3 C13 C14 119.8(11) . . ?
N1 C13 C14 120.8(10) . . ?
C13 C14 C15 129.8(10) . . ?
N4 C15 N2 119.4(10) . . ?
N4 C15 C14 119.7(10) . . ?
N2 C15 C14 120.8(9) . . ?
C25 C20 C21 120.2(11) . . ?
C25 C20 N2 122.5(11) . . ?
C21 C20 N2 117.3(10) . . ?
C22 C21 C20 114.5(12) . . ?
C22 C21 C29 118.5(12) . . ?
C20 C21 C29 127.0(11) . . ?
C23 C22 C21 124.2(13) . . ?
C24 C23 C22 118.1(12) . . ?
C23 C24 C25 121.5(14) . . ?
C24 C25 C20 121.3(13) . . ?
C24 C25 C26 116.7(12) . . ?
C20 C25 C26 121.9(11) . . ?
C28 C26 C25 109.8(11) . . ?
C28 C26 C27 107.5(11) . . ?
C25 C26 C27 111.0(11) . . ?
C21 C29 C31 112.5(12) . . ?
C21 C29 C30 114.5(16) . . ?
C31 C29 C30 105.7(14) . . ?
Cl2 C32 Si1 110.0(6) . . ?
C38 C33 C34 122.2(10) . . ?
C38 C33 N5 119.4(10) . . ?
C34 C33 N5 118.3(10) . . ?
C33 C34 C35 116.7(11) . . ?
C33 C34 C42 128.1(10) . . ?
C35 C34 C42 115.1(11) . . ?
C36 C35 C34 119.9(13) . . ?
C37 C36 C35 121.8(13) . . ?
C36 C37 C38 120.1(14) . . ?
C33 C38 C37 119.0(12) . . ?
C33 C38 C39 125.7(11) . . ?
C37 C38 C39 115.3(12) . . ?
C40 C39 C38 113.0(13) . . ?
C40 C39 C41 109.9(13) . . ?
C38 C39 C41 109.2(13) . . ?
C34 C42 C43 115.8(10) . . ?
C34 C42 C44 112.3(12) . . ?
C43 C42 C44 108.4(11) . . ?
N7 C45 N5 120.8(9) . . ?
N7 C45 C46 116.9(9) . . ?
N5 C45 C46 122.2(9) . . ?
C47 C46 C45 126.2(11) . . ?
N6 C47 N8 119.9(9) . . ?
N6 C47 C46 122.3(10) . . ?
N8 C47 C46 117.8(10) . . ?
C57 C52 C53 120.9(13) . . ?
C57 C52 N6 120.4(13) . . ?
C53 C52 N6 118.8(10) . . ?
C54 C53 C52 121.6(15) . . ?
C54 C53 C61 114.9(15) . . ?
C52 C53 C61 123.4(11) . . ?
C53 C54 C55 120(2) . . ?
C54 C55 C56 119.8(17) . . ?
C57 C56 C55 121.6(18) . . ?
C56 C57 C52 116.0(19) . . ?
C56 C57 C58 117.3(15) . . ?
C52 C57 C58 126.3(15) . . ?
C59 C58 C60 110.5(17) . . ?
C59 C58 C57 110(2) . . ?
C60 C58 C57 116.4(19) . . ?
C53 C61 C63 108.3(15) . . ?
C53 C61 C62 108(2) . . ?
C63 C61 C62 111.8(17) . . ?
Si2 C64 Cl4 107.8(6) . . ?
O1 C65 C66 111.4(16) . . ?
O1 C65 C67 111.2(13) . . ?
C66 C65 C67 105.1(16) . . ?
O1 C65 C68 112.9(16) . . ?
C66 C65 C68 104.1(15) . . ?
C67 C65 C68 111.6(16) . . ?
F3 C66 F1 107.9(18) . . ?
F3 C66 F2 105.6(19) . . ?
F1 C66 F2 102.3(15) . . ?
F3 C66 C65 114.3(16) . . ?
F1 C66 C65 115.3(18) . . ?
F2 C66 C65 110.3(17) . . ?
F4 C67 F5 117.4(19) . . ?
F4 C67 F6 106.4(16) . . ?
F5 C67 F6 98.8(17) . . ?
F4 C67 C65 112.5(18) . . ?
F5 C67 C65 111.5(14) . . ?
F6 C67 C65 108.9(17) . . ?
F7 C68 F8 111.5(18) . . ?
F7 C68 F9 110(2) . . ?
F8 C68 F9 103.2(18) . . ?
F7 C68 C65 112.9(17) . . ?
F8 C68 C65 113.9(18) . . ?
F9 C68 C65 104.7(15) . . ?
O2 C69 C71 110.0(16) . . ?
O2 C69 C72 112.4(19) . . ?
C71 C69 C72 108(2) . . ?
O2 C69 C70 109.2(19) . . ?
C71 C69 C70 108(2) . . ?
C72 C69 C70 109.0(17) . . ?
F10 C70 F12 106.9(18) . . ?
F10 C70 F11 109(2) . . ?
F12 C70 F11 103.6(19) . . ?
F10 C70 C69 111.0(19) . . ?
F12 C70 C69 113(2) . . ?
F11 C70 C69 113.1(17) . . ?
F14 C71 F15 111(2) . . ?
F14 C71 F13 109(2) . . ?
F15 C71 F13 106(2) . . ?
F14 C71 C69 114(2) . . ?
F15 C71 C69 111(2) . . ?
F13 C71 C69 105(2) . . ?
F17 C72 F18 116(2) . . ?
F17 C72 F16 108.1(18) . . ?
F18 C72 F16 100(2) . . ?
F17 C72 C69 114(2) . . ?
F18 C72 C69 108.8(16) . . ?
F16 C72 C69 109(2) . . ?
O3 C73 C75 117.4(15) . . ?
O3 C73 C74 110.6(12) . . ?
C75 C73 C74 111(2) . . ?
O3 C73 C76 107.1(12) . . ?
C75 C73 C76 107(2) . . ?
C74 C73 C76 103.3(12) . . ?
F19 C74 F20 111(2) . . ?
F19 C74 F21 109.2(18) . . ?
F20 C74 F21 103.5(15) . . ?
F19 C74 C73 114.1(14) . . ?
F20 C74 C73 108.1(16) . . ?
F21 C74 C73 110.3(18) . . ?
F22 C75 F24 110(2) . . ?
F22 C75 C73 121(3) . . ?
F24 C75 C73 109(3) . . ?
F22 C75 F23 105(3) . . ?
F24 C75 F23 100(2) . . ?
C73 C75 F23 109(2) . . ?
F27 C76 F25 109.6(19) . . ?
F27 C76 F26 106.0(19) . . ?
F25 C76 F26 106.8(17) . . ?
F27 C76 C73 112.9(15) . . ?
F25 C76 C73 112.4(17) . . ?
F26 C76 C73 108.8(16) . . ?
O4 C77 C79 110.5(11) . . ?
O4 C77 C79A 115.0(12) . . ?
O4 C77 C78 107.0(10) . . ?
C79 C77 C78 110.5(9) . . ?
O4 C77 C80A 111.3(12) . . ?
C79A C77 C80A 108.3(9) . . ?
O4 C77 C80 110.9(11) . . ?
C79 C77 C80 109.1(8) . . ?
C78 C77 C80 108.9(8) . . ?
O4 C77 C78A 104.9(12) . . ?
C79A C77 C78A 108.8(9) . . ?
C80A C77 C78A 108.3(9) . . ?
F30 C78 F29 106.9(11) . . ?
F30 C78 F28 106.1(10) . . ?
F29 C78 F28 105.2(10) . . ?
F30 C78 C77 113.1(14) . . ?
F29 C78 C77 113.4(17) . . ?
F28 C78 C77 111.5(13) . . ?
F29A C78A F28A 106.6(11) . . ?
F29A C78A F30A 106.6(11) . . ?
F28A C78A F30A 106.5(11) . . ?
F29A C78A C77 119(2) . . ?
F28A C78A C77 116(2) . . ?
F30A C78A C77 100(3) . . ?
F32 C79 F33 108.7(10) . . ?
F32 C79 F31 107.0(10) . . ?
F33 C79 F31 107.1(10) . . ?
F32 C79 C77 112.0(15) . . ?
F33 C79 C77 115.7(14) . . ?
F31 C79 C77 105.9(16) . . ?
F31A C79A F33A 109.6(11) . . ?
F31A C79A F32A 108.8(11) . . ?
F33A C79A F32A 108.2(11) . . ?
F31A C79A C77 113.1(18) . . ?
F33A C79A C77 113.6(17) . . ?
F32A C79A C77 103(2) . . ?
F35 C80 F36 107.3(10) . . ?
F35 C80 F34 107.0(10) . . ?
F36 C80 F34 106.4(10) . . ?
F35 C80 C77 109.6(15) . . ?
F36 C80 C77 116.5(17) . . ?
F34 C80 C77 109.5(16) . . ?
F35A C80A F34A 108.5(11) . . ?
F35A C80A F36A 108.3(11) . . ?
F34A C80A F36A 107.6(11) . . ?
F35A C80A C77 115.7(19) . . ?
F34A C80A C77 107.3(18) . . ?
F36A C80A C77 109.2(19) . . ?
O5 C81 C83 112.3(10) . . ?
O5 C81 C84 112.4(11) . . ?
C83 C81 C84 108.8(8) . . ?
O5 C81 C82 106.1(11) . . ?
C83 C81 C82 108.9(9) . . ?
C84 C81 C82 108.2(8) . . ?
F37 C82 F39 105.6(9) . . ?
F37 C82 F38 106.1(9) . . ?
F39 C82 F38 105.9(9) . . ?
F37 C82 C81 115.2(11) . . ?
F39 C82 C81 113.8(11) . . ?
F38 C82 C81 109.5(10) . . ?
F42 C83 F41 107.2(9) . . ?
F42 C83 F40 106.5(9) . . ?
F41 C83 F40 105.9(8) . . ?
F42 C83 C81 115.7(10) . . ?
F41 C83 C81 109.3(10) . . ?
F40 C83 C81 111.8(10) . . ?
F43 C84 F45 107.6(9) . . ?
F43 C84 F44 106.6(9) . . ?
F45 C84 F44 107.4(8) . . ?
F43 C84 C81 111.4(10) . . ?
F45 C84 C81 109.6(10) . . ?
F44 C84 C81 114.0(10) . . ?
O6 C85 C87 108.8(13) . . ?
O6 C85 C88 112.6(12) . . ?
C87 C85 C88 109.4(9) . . ?
O6 C85 C86 110.8(12) . . ?
C87 C85 C86 107.4(9) . . ?
C88 C85 C86 107.6(9) . . ?
F46 C86 F47 107.2(9) . . ?
F46 C86 F48 107.0(9) . . ?
F47 C86 F48 107.7(9) . . ?
F46 C86 C85 109.3(11) . . ?
F47 C86 C85 112.4(12) . . ?
F48 C86 C85 113.0(11) . . ?
F50 C87 F51 107.0(9) . . ?
F50 C87 F49 107.6(10) . . ?
F51 C87 F49 105.8(9) . . ?
F50 C87 C85 109.0(12) . . ?
F51 C87 C85 113.0(12) . . ?
F49 C87 C85 114.0(12) . . ?
F54 C88 F52 106.9(10) . . ?
F54 C88 F53 106.2(9) . . ?
F52 C88 F53 107.0(10) . . ?
F54 C88 C85 110.0(12) . . ?
F52 C88 C85 113.8(13) . . ?
F53 C88 C85 112.5(12) . . ?
O7 C89 C90 109.6(11) . . ?
O7 C89 C91 106.1(13) . . ?
C90 C89 C91 110.0(9) . . ?
O7 C89 C92 114.9(13) . . ?
C90 C89 C92 108.8(9) . . ?
C91 C89 C92 107.5(8) . . ?
F57 C90 F55 106.8(10) . . ?
F57 C90 F56 106.3(10) . . ?
F55 C90 F56 106.7(10) . . ?
F57 C90 C89 115.1(12) . . ?
F55 C90 C89 111.7(12) . . ?
F56 C90 C89 109.7(13) . . ?
F58 C91 F59 109.7(10) . . ?
F58 C91 F60 110.1(11) . . ?
F59 C91 F60 107.5(10) . . ?
F58 C91 C89 105.0(14) . . ?
F59 C91 C89 110.6(13) . . ?
F60 C91 C89 114.1(13) . . ?
F63 C92 F61 108.3(10) . . ?
F63 C92 F62 108.2(11) . . ?
F61 C92 F62 107.1(10) . . ?
F63 C92 C89 113.7(17) . . ?
F61 C92 C89 105.9(11) . . ?
F62 C92 C89 113.3(15) . . ?
O8 C93 C96 113.0(13) . . ?
O8 C93 C94 112.9(13) . . ?
C96 C93 C94 108.4(10) . . ?
O8 C93 C95 104.0(13) . . ?
C96 C93 C95 109.2(10) . . ?
C94 C93 C95 109.2(9) . . ?
F64 C94 F65 107.9(10) . . ?
F64 C94 F66 107.1(10) . . ?
F65 C94 F66 106.5(10) . . ?
F64 C94 C93 110.2(12) . . ?
F65 C94 C93 112.5(12) . . ?
F66 C94 C93 112.4(14) . . ?
F68 C95 F69 105.2(10) . . ?
F68 C95 F67 106.0(10) . . ?
F69 C95 F67 105.0(10) . . ?
F68 C95 C93 114.5(13) . . ?
F69 C95 C93 108.0(13) . . ?
F67 C95 C93 117.1(14) . . ?
F72 C96 F71 107.1(10) . . ?
F72 C96 F70 106.6(10) . . ?
F71 C96 F70 105.9(10) . . ?
F72 C96 C93 115.6(15) . . ?
F71 C96 C93 105.8(15) . . ?
F70 C96 C93 115.1(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.027(4) . ?
Cl2 C32 1.761(14) . ?
Cl3 Si2 2.058(4) . ?
Cl4 C64 1.849(15) . ?
Si1 N1 1.742(10) . ?
Si1 N2 1.752(9) . ?
Si1 C32 1.861(11) . ?
Si2 N6 1.719(9) . ?
Si2 N5 1.755(9) . ?
Si2 C64 1.820(12) . ?
Al1 O3 1.699(10) . ?
Al1 O2 1.703(8) . ?
Al1 O4 1.707(8) . ?
Al1 O1 1.764(10) . ?
Al2 O6 1.683(11) . ?
Al2 O8 1.683(10) . ?
Al2 O7 1.707(9) . ?
Al2 O5 1.724(9) . ?
F1 C66 1.33(2) . ?
F2 C66 1.35(2) . ?
F3 C66 1.30(3) . ?
F4 C67 1.21(3) . ?
F5 C67 1.35(2) . ?
F6 C67 1.38(3) . ?
F7 C68 1.30(2) . ?
F8 C68 1.31(2) . ?
F9 C68 1.39(3) . ?
F10 C70 1.26(3) . ?
F11 C70 1.33(3) . ?
F12 C70 1.30(2) . ?
F13 C71 1.38(3) . ?
F14 C71 1.30(3) . ?
F15 C71 1.33(3) . ?
F16 C72 1.42(3) . ?
F17 C72 1.24(3) . ?
F18 C72 1.36(3) . ?
F19 C74 1.28(3) . ?
F20 C74 1.29(2) . ?
F21 C74 1.38(2) . ?
F22 C75 1.33(4) . ?
F23 C75 1.44(4) . ?
F24 C75 1.41(5) . ?
F25 C76 1.29(2) . ?
F26 C76 1.41(3) . ?
F27 C76 1.26(3) . ?
F28 C78 1.336(10) . ?
F28A C78A 1.330(11) . ?
F29 C78 1.335(10) . ?
F29A C78A 1.327(10) . ?
F30 C78 1.329(10) . ?
F30A C78A 1.333(11) . ?
F31 C79 1.337(10) . ?
F31A C79A 1.309(10) . ?
F32 C79 1.319(10) . ?
F32A C79A 1.323(10) . ?
F33 C79 1.320(10) . ?
F33A C79A 1.314(10) . ?
F34 C80 1.330(10) . ?
F34A C80A 1.319(10) . ?
F35 C80 1.329(10) . ?
F35A C80A 1.317(10) . ?
F36 C80 1.329(10) . ?
F36A C80A 1.324(10) . ?
F37 C82 1.333(10) . ?
F38 C82 1.336(9) . ?
F39 C82 1.335(9) . ?
F40 C83 1.332(9) . ?
F41 C83 1.329(9) . ?
F42 C83 1.328(10) . ?
F43 C84 1.324(9) . ?
F44 C84 1.331(9) . ?
F45 C84 1.325(9) . ?
F46 C86 1.316(10) . ?
F47 C86 1.326(10) . ?
F48 C86 1.330(9) . ?
F49 C87 1.333(10) . ?
F50 C87 1.317(10) . ?
F51 C87 1.333(10) . ?
F52 C88 1.331(10) . ?
F53 C88 1.335(10) . ?
F54 C88 1.322(9) . ?
F55 C90 1.326(10) . ?
F56 C90 1.339(10) . ?
F57 C90 1.322(10) . ?
F58 C91 1.310(10) . ?
F59 C91 1.318(10) . ?
F60 C91 1.320(10) . ?
F61 C92 1.324(10) . ?
F62 C92 1.327(10) . ?
F63 C92 1.313(10) . ?
F64 C94 1.322(10) . ?
F65 C94 1.322(10) . ?
F66 C94 1.332(10) . ?
F67 C95 1.339(10) . ?
F68 C95 1.334(10) . ?
F69 C95 1.339(10) . ?
F70 C96 1.333(10) . ?
F71 C96 1.332(10) . ?
F72 C96 1.318(10) . ?
O1 C65 1.306(19) . ?
O2 C69 1.36(2) . ?
O3 C73 1.342(15) . ?
O4 C77 1.357(16) . ?
O5 C81 1.333(17) . ?
O6 C85 1.38(2) . ?
O7 C89 1.324(17) . ?
O8 C93 1.31(2) . ?
N1 C13 1.371(15) . ?
N1 C1 1.470(14) . ?
N2 C15 1.399(14) . ?
N2 C20 1.451(14) . ?
N3 C13 1.353(16) . ?
N3 C17 1.446(17) . ?
N3 C16 1.46(2) . ?
N4 C15 1.339(14) . ?
N4 C19 1.448(16) . ?
N4 C18 1.467(17) . ?
N5 C45 1.377(13) . ?
N5 C33 1.481(14) . ?
N6 C47 1.374(13) . ?
N6 C52 1.474(12) . ?
N7 C45 1.355(13) . ?
N7 C49 1.448(16) . ?
N7 C48 1.465(16) . ?
N8 C47 1.382(16) . ?
N8 C51 1.44(2) . ?
N8 C50 1.45(2) . ?
C1 C2 1.368(19) . ?
C1 C6 1.45(2) . ?
C2 C3 1.50(2) . ?
C2 C10 1.52(3) . ?
C3 C4 1.32(3) . ?
C4 C5 1.38(3) . ?
C5 C6 1.425(16) . ?
C6 C7 1.46(3) . ?
C7 C9 1.55(2) . ?
C7 C8 1.58(3) . ?
C10 C12 1.46(3) . ?
C10 C11 1.52(3) . ?
C13 C14 1.388(16) . ?
C14 C15 1.401(17) . ?
C20 C25 1.376(19) . ?
C20 C21 1.446(19) . ?
C21 C22 1.416(18) . ?
C21 C29 1.49(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.36(2) . ?
C24 C25 1.375(18) . ?
C25 C26 1.55(2) . ?
C26 C28 1.545(18) . ?
C26 C27 1.559(17) . ?
C29 C31 1.51(2) . ?
C29 C30 1.555(19) . ?
C33 C38 1.379(18) . ?
C33 C34 1.421(15) . ?
C34 C35 1.432(17) . ?
C34 C42 1.474(18) . ?
C35 C36 1.38(3) . ?
C36 C37 1.37(3) . ?
C37 C38 1.404(18) . ?
C38 C39 1.532(18) . ?
C39 C40 1.47(2) . ?
C39 C41 1.58(2) . ?
C42 C43 1.491(19) . ?
C42 C44 1.518(17) . ?
C45 C46 1.430(16) . ?
C46 C47 1.400(15) . ?
C52 C57 1.409(18) . ?
C52 C53 1.42(2) . ?
C53 C54 1.34(2) . ?
C53 C61 1.52(2) . ?
C54 C55 1.37(4) . ?
C55 C56 1.43(4) . ?
C56 C57 1.40(3) . ?
C57 C58 1.52(3) . ?
C58 C59 1.44(3) . ?
C58 C60 1.52(3) . ?
C61 C63 1.53(4) . ?
C61 C62 1.58(4) . ?
C65 C66 1.52(3) . ?
C65 C67 1.56(2) . ?
C65 C68 1.57(3) . ?
C69 C71 1.51(4) . ?
C69 C72 1.51(3) . ?
C69 C70 1.57(3) . ?
C73 C75 1.41(2) . ?
C73 C74 1.56(2) . ?
C73 C76 1.64(2) . ?
C77 C79 1.520(10) . ?
C77 C79A 1.529(10) . ?
C77 C78 1.530(10) . ?
C77 C80A 1.536(10) . ?
C77 C80 1.540(10) . ?
C77 C78A 1.541(10) . ?
C81 C83 1.532(10) . ?
C81 C84 1.535(10) . ?
C81 C82 1.542(10) . ?
C85 C87 1.534(10) . ?
C85 C88 1.535(10) . ?
C85 C86 1.545(10) . ?
C89 C90 1.527(10) . ?
C89 C91 1.534(10) . ?
C89 C92 1.541(10) . ?
C93 C96 1.532(11) . ?
C93 C94 1.537(10) . ?
C93 C95 1.538(10) . ?
